jobdir = os.path.abspath(opt.output_dir)
if not os.path.exists(jobdir):
os.makedirs(jobdir) # it would be created by dimple, but too late
print "_JOB_DIRECTORY:", jobdir
sys.stdout.flush()
input_files = qtrapi.Files()
input_files.extend([
qtrapi.File(key="HKLIN", title="Reflection Data", type="hkl:hkl",
path=os.path.join(jobdir, opt.mtz)),
qtrapi.File(key="XYZIN", title="Input Model", type="xyz",
path=os.path.join(jobdir, opt.pdbs[0]))
])
qtrapi_text = qtrapi.Text("")
qtrapi_text.append("")
section_info = qtrapi.Section("Output")
section_info.append(qtrapi_text)
section_input = qtrapi.Section("Input Files")
section_input.append(input_files)
section_output = qtrapi.Section("Output Files")
report = qtrapi.Report(title="Dimple", path=jobdir)
report.extend([section_info, section_input, section_output])
report.flush()
main(sys.argv[1:])
print("_JOB_DIRECTORY: %s" % jobdir)
sys.stdout.flush()
input_files = qtrapi.Files()
input_files.extend([
qtrapi.File(key="HKLIN",
title="Reflection Data",
type="hkl:hkl",
path=os.path.join(jobdir, opt.mtz)),
qtrapi.File(key="XYZIN",
title="Input Model",
type="xyz",
path=os.path.join(jobdir, opt.pdbs[0]))
])
qtrapi_text = qtrapi.Text("")
qtrapi_text.append("")
section_info = qtrapi.Section("Output")
section_info.append(qtrapi_text)
section_input = qtrapi.Section("Input Files")
section_input.append(input_files)
section_output = qtrapi.Section("Output Files")
report = qtrapi.Report(title="Dimple", path=jobdir)
report.extend([section_info, section_input, section_output])
report.flush()
main(sys.argv[1:])
import sys from dimple.main import main sys.exit(main(sys.argv[1:]))